2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine

C18H23N3O — CID 110955032

IUPAC2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccccc1CO
InChIInChI=1S/C18H23N3O/c1-2-19-18(20-12-15-8-4-3-5-9-15)21-13-16-10-6-7-11-17(16)14-22/h3-11,22H,2,12-14H2,1H3,(H2,19,20,21)
InChIKeyUJPVBBCTOPGOLT-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.43
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine

2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine (PubChem CID 110955032) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
PubChem CID110955032
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccccc1CO
InChIInChI=1S/C18H23N3O/c1-2-19-18(20-12-15-8-4-3-5-9-15)21-13-16-10-6-7-11-17(16)14-22/h3-11,22H,2,12-14H2,1H3,(H2,19,20,21)
InChIKeyUJPVBBCTOPGOLT-UHFFFAOYSA-N
XLogP2.43
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111357155
4-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111635752
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360628
1-(1-benzofuran-2-ylmethyl)-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952279
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine (CID 110955032) is 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1)NCc1ccccc1CO.
What is the InChIKey of 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The InChIKey is UJPVBBCTOPGOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-19-18(20-12-15-8-4-3-5-9-15)21-13-16-10-6-7-11-17(16)14-22/h3-11,22H,2,12-14H2,1H3,(H2,19,20,21).
What are the key properties of 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine has a molecular weight of 297.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110955032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).